About N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide (PubChem CID 25019027) has the molecular formula C34H43N3O4
and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide.
Molecular Properties
| Compound Name | N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide |
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| PubChem CID | 25019027 |
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| Molecular Formula | C34H43N3O4 |
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| Molecular Weight | 557.74 g/mol |
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| Exact Mass | 557.33 |
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| IUPAC Name | N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide |
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| SMILES | CCCOc1ccc(CN(C(=O)COc2ccc(CNCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C |
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| InChI | InChI=1S/C34H43N3O4/c1-3-21-40-32-17-14-29(22-26(32)2)24-37(31-11-7-8-19-36-34(31)39)33(38)25-41-30-15-12-28(13-16-30)23-35-20-18-27-9-5-4-6-10-27/h4-6,9-10,12-17,22,31,35H,3,7-8,11,18-21,23-25H2,1-2H3,(H,36,39)/t31-/m0/s1 |
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| InChIKey | OEQJQGOYHKGXKC-HKBQPEDESA-N |
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| XLogP | 5.19 |
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| TPSA | 79.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.74 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide (CID 25019027) is N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CNCCc3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C.
What is the InChIKey of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?
The InChIKey is OEQJQGOYHKGXKC-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N3O4/c1-3-21-40-32-17-14-29(22-26(32)2)24-37(31-11-7-8-19-36-34(31)39)33(38)25-41-30-15-12-28(13-16-30)23-35-20-18-27-9-5-4-6-10-27/h4-6,9-10,12-17,22,31,35H,3,7-8,11,18-21,23-25H2,1-2H3,(H,36,39)/t31-/m0/s1.
What are the key properties of N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide?
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide has a molecular weight of 557.74 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 25019027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).